5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid

C14H16FN3O3 — CID 102644347

IUPAC5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3/c1-3-14(2,21)8-18-12(11(13(19)20)16-17-18)9-4-6-10(15)7-5-9/h4-7,21H,3,8H2,1-2H3,(H,19,20)
InChIKeyFGIDLSMFURONHA-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.94
Rot. Bonds5

About 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid

5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid (PubChem CID 102644347) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
PubChem CID102644347
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O3/c1-3-14(2,21)8-18-12(11(13(19)20)16-17-18)9-4-6-10(15)7-5-9/h4-7,21H,3,8H2,1-2H3,(H,19,20)
InChIKeyFGIDLSMFURONHA-UHFFFAOYSA-N
XLogP1.94
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102644341
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid (CID 102644347) is 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid is CCC(C)(O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The InChIKey is FGIDLSMFURONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-3-14(2,21)8-18-12(11(13(19)20)16-17-18)9-4-6-10(15)7-5-9/h4-7,21H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).